1-(2-methyl-6-nitroanilino)pentan-3-ol

C12H18N2O3 — CID 115702028

IUPAC1-(2-methyl-6-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-10(15)7-8-13-12-9(2)5-4-6-11(12)14(16)17/h4-6,10,13,15H,3,7-8H2,1-2H3
InChIKeyHDQMTGPXJVRYEF-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.48
Rot. Bonds6

About 1-(2-methyl-6-nitroanilino)pentan-3-ol

1-(2-methyl-6-nitroanilino)pentan-3-ol (PubChem CID 115702028) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(2-methyl-6-nitroanilino)pentan-3-ol.

Molecular Properties

Compound Name1-(2-methyl-6-nitroanilino)pentan-3-ol
PubChem CID115702028
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(2-methyl-6-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-10(15)7-8-13-12-9(2)5-4-6-11(12)14(16)17/h4-6,10,13,15H,3,7-8H2,1-2H3
InChIKeyHDQMTGPXJVRYEF-UHFFFAOYSA-N
XLogP2.48
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid
CID 115551089
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
CID 115715738
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
N-(2-ethylhexyl)-2-methyl-6-nitroaniline
CID 107816446
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
N-(2-butoxyethyl)-2-methyl-6-nitroaniline
CID 78918456
4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
CID 106245890

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitroanilino)pentan-3-ol?
The IUPAC name of 1-(2-methyl-6-nitroanilino)pentan-3-ol (CID 115702028) is 1-(2-methyl-6-nitroanilino)pentan-3-ol.
What is the SMILES notation for 1-(2-methyl-6-nitroanilino)pentan-3-ol?
The canonical SMILES for 1-(2-methyl-6-nitroanilino)pentan-3-ol is CCC(O)CCNc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-6-nitroanilino)pentan-3-ol?
The InChIKey is HDQMTGPXJVRYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-10(15)7-8-13-12-9(2)5-4-6-11(12)14(16)17/h4-6,10,13,15H,3,7-8H2,1-2H3.
What are the key properties of 1-(2-methyl-6-nitroanilino)pentan-3-ol?
1-(2-methyl-6-nitroanilino)pentan-3-ol has a molecular weight of 238.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-nitroanilino)pentan-3-ol is sourced from PubChem (CID 115702028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).